(4-fluoro-2,6-dimethylphenoxy)boronic acid

C8H10BFO3 — CID 165388238

IUPAC(4-fluoro-2,6-dimethylphenoxy)boronic acid
SMILESCc1cc(F)cc(C)c1OB(O)O
InChIInChI=1S/C8H10BFO3/c1-5-3-7(10)4-6(2)8(5)13-9(11)12/h3-4,11-12H,1-2H3
InChIKeyXHVWBIZRVXVQON-UHFFFAOYSA-N
MW183.97 g/mol
LogP0.79
Rot. Bonds2

About (4-fluoro-2,6-dimethylphenoxy)boronic acid

(4-fluoro-2,6-dimethylphenoxy)boronic acid (PubChem CID 165388238) has the molecular formula C8H10BFO3 and a molecular weight of 183.97 g/mol. Its IUPAC name is (4-fluoro-2,6-dimethylphenoxy)boronic acid.

Molecular Properties

Compound Name(4-fluoro-2,6-dimethylphenoxy)boronic acid
PubChem CID165388238
Molecular FormulaC8H10BFO3
Molecular Weight183.97 g/mol
Exact Mass184.07
IUPAC Name(4-fluoro-2,6-dimethylphenoxy)boronic acid
SMILESCc1cc(F)cc(C)c1OB(O)O
InChIInChI=1S/C8H10BFO3/c1-5-3-7(10)4-6(2)8(5)13-9(11)12/h3-4,11-12H,1-2H3
InChIKeyXHVWBIZRVXVQON-UHFFFAOYSA-N
XLogP0.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.97
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2,6-dimethylphenoxy)boronic acid?
The IUPAC name of (4-fluoro-2,6-dimethylphenoxy)boronic acid (CID 165388238) is (4-fluoro-2,6-dimethylphenoxy)boronic acid.
What is the SMILES notation for (4-fluoro-2,6-dimethylphenoxy)boronic acid?
The canonical SMILES for (4-fluoro-2,6-dimethylphenoxy)boronic acid is Cc1cc(F)cc(C)c1OB(O)O.
What is the InChIKey of (4-fluoro-2,6-dimethylphenoxy)boronic acid?
The InChIKey is XHVWBIZRVXVQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BFO3/c1-5-3-7(10)4-6(2)8(5)13-9(11)12/h3-4,11-12H,1-2H3.
What are the key properties of (4-fluoro-2,6-dimethylphenoxy)boronic acid?
(4-fluoro-2,6-dimethylphenoxy)boronic acid has a molecular weight of 183.97 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,6-dimethylphenoxy)boronic acid is sourced from PubChem (CID 165388238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).